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Showing structure for CHEM027293: 11-Hydroxyyangonin
131751359 -OEChem-09042105063D 34 35 0 0 0 0 0 0 0999 V2000 -2.5978 -1.3027 -0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 1.3798 -0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 2.2880 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.5607 -2.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 -0.2635 -1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -1.5574 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -0.9816 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -1.1462 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -2.6003 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 0.4167 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 0.0056 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.2073 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -0.1592 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -2.4404 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -0.0534 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 1.1149 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 1.0658 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -0.2062 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 1.7421 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 3.3445 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -1.3062 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -3.5597 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -1.5862 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.1102 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -3.2829 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 0.0319 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 1.8828 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.1568 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 2.5188 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 0.9014 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 2.1817 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 4.2357 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 3.1872 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 3.5966 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 23 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751359 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 41 18 27 32 30 20 39 19 33 28 35 17 25 46 34 21 14 13 22 44 31 26 38 2 15 16 9 11 40 43 45 37 3 4 23 12 10 24 29 36 7 8 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.23 10 0.08 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.14 18 0.71 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.36 4 -0.53 5 -0.57 6 0.03 7 -0.15 8 -0.15 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 1 12 15 16 17 18 rings 6 6 7 8 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 07DA5DBF00000001 > <PUBCHEM_MMFF94_ENERGY> 78.6192 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18412543240573302169 11370993 144 13335006232070317428 11640471 11 18186518812879105458 12077114 3 16588020216757705415 12173636 292 18337128782128486739 13965767 371 17824265903910545248 13994607 96 18125445464847011604 14123250 116 18129952169577663489 14251764 38 18199466735403261952 14739800 52 18197475515871737024 15209294 21 17896029018374740512 17980427 23 17908961250180396370 18522851 12 9871453365999930251 18522851 268 16558747897269199437 18981168 100 18117870757122869155 192875 21 18339060636563530904 20361792 2 11239707553002201427 20510252 161 18117284859080239674 20715895 44 17607217906683720813 21713013 43 15338829893755032165 21864079 5 18338526218020127145 22749437 52 18260828176581356644 22956985 138 15306478242114953114 23419403 2 17039777934010833231 235170 7 16774075189417337868 23557571 272 18267311021783018042 23558518 356 18194962933933345555 474 4 18116431436567506251 526903 126 18413674599663373873 568465 68 14129055933105621738 6328613 192 18186809093641183364 9981440 41 18409724084433955938 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 7.55 2.87 1.64 3.43 0.81 -0.7 4.87 -1.34 -1.26 1.31 -0.24 0.19 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 818.741 > <PUBCHEM_SHAPE_VOLUME> 212.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027293: 11-Hydroxyyangonin
